2-((tert-Butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	112525-72-1	MDL No. :	MFCD00190836
Formula :	C16H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFVNYBJCJGKVQK-UHFFFAOYSA-N
M.W :	304.34	Pubchem ID :	333429
Synonyms :		Chemical Name :	2-((tert-Butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.2
TPSA :	91.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.473 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0929 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0272 mg/ml ; 0.0000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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